Information card for entry 2020738

Structure parameters

• Chemical name: 5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole 0.125-hydrate
• Formula: C30 H18.25 N4 O0.12 S
• Calculated formula: C30 H18.25 N4 O0.125 S
• Title of publication: Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure
• Authors of publication: Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 319 - 324
• a: 28.338 ± 0.003 Å
• b: 12.9466 ± 0.0012 Å
• c: 26.799 ± 0.003 Å
• α: 90°
• β: 113.336 ± 0.001°
• γ: 90°
• Cell volume: 9027.8 ± 1.6 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No